[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate

C29H38FN5O5 — CID 53308126

About [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate

[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate (PubChem CID 53308126) has the molecular formula C29H38FN5O5 and a molecular weight of 555.65 g/mol. Its IUPAC name is [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate
• PubChem CID: 53308126
• Molecular Formula: C29H38FN5O5
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.29
• IUPAC Name: [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2OCOC(=O)NCC(C)C
• InChI: InChI=1S/C29H38FN5O5/c1-18(2)16-31-29(37)39-17-38-24-5-4-11-35-27(24)32-19(3)22(28(35)36)10-14-34-12-8-20(9-13-34)26-23-7-6-21(30)15-25(23)40-33-26/h6-7,15,18,20,24H,4-5,8-14,16-17H2,1-3H3,(H,31,37)
• InChIKey: ACJCQXYBEGUTSH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate?

The IUPAC name of [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate (CID 53308126) is [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate.

What is the SMILES notation for [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate?

The canonical SMILES for [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2OCOC(=O)NCC(C)C.

What is the InChIKey of [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate?

The InChIKey is ACJCQXYBEGUTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O5/c1-18(2)16-31-29(37)39-17-38-24-5-4-11-35-27(24)32-19(3)22(28(35)36)10-14-34-12-8-20(9-13-34)26-23-7-6-21(30)15-25(23)40-33-26/h6-7,15,18,20,24H,4-5,8-14,16-17H2,1-3H3,(H,31,37).

What are the key properties of [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate?

[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate has a molecular weight of 555.65 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 53308126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).